فهرست نشریات علمی دسترسی آزاد ایران

Drug repurposing has cropped up as a bright new way to accelerate the pace at which effective treatments can be found while reducing costs and minimizing risks. Our target herein would be the reapplication of FDA-approved drugs for service as AlkB family dioxygenases, pivotal enzymes of base excision repair with huge biological interest due to the contribution these repair proteins make toward cellular genome integrity and tumoric resistance toward DNA-damaging therapeutic agents. We have used docking and MD simulations to screen 25 FDA-approved drugs against the AlkB/rhein complex in order to identify inhibitors with robust binding affinities and stable interaction profiles. Famciclovir emerged as a promising candidate due to its strong predicted binding affinity and stable interaction within the active site of AlkB enzymes. The correctness of the docking studies was cross-validated by comparing the binding scores of the native inhibitor Rhein, whereas MD simulations provided information about the dynamic stability of the drug-target complex at physiological conditions. The results herein thus highlight Famciclovir as a promising novel therapeutic agent in cancer therapy through disrupting crucial DNA repair mechanisms. This study pinpoints the utility of bioinformatics tools in accelerating drug repurposing efforts and lays the foundation for further experimental validation.